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Chlorine in PDB 6aum: Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid.

Enzymatic activity of Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid.

All present enzymatic activity of Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid.:
3.1.3.76; 3.3.2.10;

Protein crystallography data

The structure of Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid., PDB code: 6aum was solved by S.D.Kodani, S.Bahkta, S.H.Hwang, S.Pakhomova, M.E.Newcomer, C.Morisseau, B.Hammock, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.89 / 2.95
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 92.713, 92.713, 243.736, 90.00, 90.00, 120.00
R / Rfree (%) 19.3 / 25.5

Other elements in 6aum:

The structure of Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid. also contains other interesting chemical elements:

Fluorine (F) 3 atoms
Magnesium (Mg) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid. (pdb code 6aum). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid., PDB code: 6aum:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 6aum

Go back to Chlorine Binding Sites List in 6aum
Chlorine binding site 1 out of 3 in the Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl604

b:55.1
occ:1.00
 CE A:MET419 3.4 60.4 1.0
O25 A:BXV603 4.1 47.8 1.0
CB A:HIS524 4.2 46.7 1.0
C24 A:BXV603 4.3 47.0 1.0
C30 A:BXV603 4.3 47.5 1.0
NE1 A:TRP525 4.4 47.3 1.0
CG A:HIS524 4.5 45.7 1.0
CZ2 A:TRP525 4.5 46.9 1.0
ND1 A:HIS524 4.7 45.7 1.0
CE2 A:TRP525 4.7 46.4 1.0
CG2 A:VAL498 4.9 48.8 1.0

Chlorine binding site 2 out of 3 in 6aum

Go back to Chlorine Binding Sites List in 6aum
Chlorine binding site 2 out of 3 in the Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl605

b:43.0
occ:1.00
 O A:LYS144 3.2 55.2 1.0
O A:PHE147 3.6 51.4 1.0
C A:LYS144 4.0 55.0 1.0
CB A:LYS144 4.1 54.9 1.0
CE A:LYS144 4.2 55.6 1.0
CG A:LYS144 4.3 55.8 1.0
CA A:LYS144 4.6 54.9 1.0
C A:PHE147 4.7 51.6 1.0
N A:MET145 4.8 54.3 1.0
O A:ASP148 4.9 50.6 1.0
CD A:LYS144 4.9 55.5 1.0
CB A:LEU150 4.9 47.1 1.0
CA A:MET145 5.0 54.4 1.0
C A:ASP148 5.0 50.3 1.0

Chlorine binding site 3 out of 3 in 6aum

Go back to Chlorine Binding Sites List in 6aum
Chlorine binding site 3 out of 3 in the Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl606

b:44.8
occ:1.00
 CG2 A:THR443 3.9 55.0 1.0
OH A:TYR276 4.0 41.6 1.0
O A:ARG440 4.0 57.5 1.0
O A:MET441 4.1 49.5 1.0
C A:MET441 4.2 50.8 1.0
N A:VAL442 4.2 51.4 1.0
CD1 A:LEU228 4.2 42.7 1.0
OE1 A:GLU446 4.2 48.2 1.0
C A:VAL442 4.3 52.2 1.0
N A:THR443 4.3 51.9 1.0
CA A:VAL442 4.4 50.4 1.0
O A:VAL442 4.7 54.2 1.0
CA A:MET441 5.0 52.0 1.0
C A:ARG440 5.0 56.7 1.0

Reference:

S.D.Kodani, S.Bhakta, S.H.Hwang, S.Pakhomova, M.E.Newcomer, C.Morisseau, B.D.Hammock. Identification and Optimization of Soluble Epoxide Hydrolase Inhibitors with Dual Potency Towards Fatty Acid Amide Hydrolase. Bioorg. Med. Chem. Lett. V. 28 762 2018.
ISSN: ESSN 1464-3405
PubMed: 29366648
DOI: 10.1016/J.BMCL.2018.01.003
Page generated: Fri Jul 26 22:18:17 2024

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